3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

C4H2N6O3 — CID 11789870

IUPAC3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESO=c1c([N+](=O)[O-])nnc2nc[15nH]n12
InChIInChI=1S/C4H2N6O3/c11-3-2(10(12)13)7-8-4-5-1-6-9(3)4/h1H,(H,5,6,8)/i6+1
InChIKeyPJWJEUJIMJNSEA-PTQBSOBMSA-N
MW183.09 g/mol
LogP-1.28
Rot. Bonds1

About 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 11789870) has the molecular formula C4H2N6O3 and a molecular weight of 183.09 g/mol. Its IUPAC name is 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID11789870
Molecular FormulaC4H2N6O3
Molecular Weight183.09 g/mol
Exact Mass183.02
IUPAC Name3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESO=c1c([N+](=O)[O-])nnc2nc[15nH]n12
InChIInChI=1S/C4H2N6O3/c11-3-2(10(12)13)7-8-4-5-1-6-9(3)4/h1H,(H,5,6,8)/i6+1
InChIKeyPJWJEUJIMJNSEA-PTQBSOBMSA-N
XLogP-1.28
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.09
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The IUPAC name of 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 11789870) is 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is O=c1c([N+](=O)[O-])nnc2nc[15nH]n12.
What is the InChIKey of 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is PJWJEUJIMJNSEA-PTQBSOBMSA-N. The full InChI is InChI=1S/C4H2N6O3/c11-3-2(10(12)13)7-8-4-5-1-6-9(3)4/h1H,(H,5,6,8)/i6+1.
What are the key properties of 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one has a molecular weight of 183.09 g/mol, XLogP of -1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6H-(215N)[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 11789870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).